Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1318 |
1263 |
210.06 |
|
|
|
| 2 |
A1 |
740 |
709 |
54.65 |
|
|
|
| 3 |
A1 |
601 |
576 |
2.57 |
|
|
|
| 4 |
A1 |
516 |
495 |
31.01 |
|
|
|
| 5 |
A1 |
169 |
162 |
0.08 |
|
|
|
| 6 |
A2 |
496 |
475 |
0.00 |
|
|
|
| 7 |
B1 |
883 |
847 |
242.98 |
|
|
|
| 8 |
B1 |
504 |
483 |
23.06 |
|
|
|
| 9 |
B1 |
228 |
219 |
0.34 |
|
|
|
| 10 |
B2 |
870 |
834 |
445.40 |
|
|
|
| 11 |
B2 |
579 |
555 |
33.87 |
|
|
|
| 12 |
B2 |
503 |
483 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3704.0 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 3550.2 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.